Molecule card · MolClass #9900
5310817
5310817: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5310817HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9900
- InChIKey
- ZLPWXVRACXNZGE-YVLHZVERSA-N
- Canonical SMILES
- COc1ccc(cc1)N4C(=O)c2ccccc2C(=CNn3cnnc3)C4(=O)
- Standard InChI
- InChI=1S/C19H15N5O3/c1-27-14-8-6-13(7-9-14)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,22H,1H3/b17-10-
- Stored Murcko scaffold
- n1ncn(c1)NC=C2[CH]N([CH]c3ccccc32)c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.447
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 5310817